Canonical Smiles : C[N+]1(CCCC1C(=O)[O-])C
Inchi Key : CMUNUTVVOOHQPW-LURJTMIESA-N
IUPAC : (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Pubchem ID : 115244
Smiles : C[N+]1(C)CCCC1C(=O)[O-]
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 143.09
Volume : 147.013
Density : 0.973
nHA : 3
nHD : 0
nRot : 1
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 1
TPSA : 40.13
logS : -0.123
logP: -2.711
logD7.4 : -2.201
ABSORPTION
Caco-2 Permeability : -5.596
MDCK Permeability : 0.000158179
Pgp-inhibitor : 0
Pgp-substrate : 0.143
HIA : 0.965
F20% : 0.995
F30% : 0.996
DISTRIBUTION
PPB : 0.113729
VD : 0.75
BBB Penetration : 0.287
Fu : 0.923602
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.578
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.451
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.41
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.441
SAscore : 4.52
Fsp : 0.857
MCE-18 : 20.923
NPscore : 1.355
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.458
DILI : 0.008
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.699
Skin Sensitization : 0.086
Carcinogencity : 0.017
Eye Corrosion : 0.129
Eye Irritation : 0.387
Respiratory Toxicity : 0.307
Bioconcentration Factor : 0.035
IGC50 : 2.304
LC50FM : 3.5
LC50DM : 3.145
NR-AR : 0.004
NR-AR-LBD: 0.001
NR-AhR : 0.004
NR-Aromatase : 0.002
NR-ER : 0.322
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.005
SR-ARE : 0.011
SR-ATAD5 : 0.004
SR-HSE : 0.004
SR-MMP : 0.002
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.491
t1/2 : 0.916
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